gtinv-260 (Na-Sn-2022-06-12)¶
Energy distribution
![../../../../_images/distribution919.png](../../../../_images/distribution919.png)
Convex hull (formation energy)
![../../../../_images/convex919.png](../../../../_images/convex919.png)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Na |
0.2 |
-0.1396 |
icsd-107998-01-[MoNi4] |
0.25 |
-0.1504 |
icsd-105191-10-[Al3Ti] |
0.25 |
-0.1504 |
icsd-420250-10-[LiPd2Tl] |
0.5 |
-0.1973 |
icsd-102712-01-[CoU] |
0.6 |
-0.1826 |
icsd-239-10-[Cu3Se2] |
1.0 |
0.0 |
Sn |
The convex hull and stable structures are obtained by performing local structure optimizations only from structure prototypes used for estimating the MLP. Therefore, they are often inconsistent with experimental structures and/or theoretical globally-stable structures. In addition, the prototype is used as the structure legend in the figure. Therefore, the structure type of the converged structure is sometimes different from that shown in the legend even if the potential energy surface predicted by MLP is almost the same as the true one.
Equation of state for each structure
![../../../../_images/e-v-sep919.png](../../../../_images/e-v-sep919.png)
Prototype structure energy
![../../../../_images/icsd-pred919.png](../../../../_images/icsd-pred919.png)
Phonon density of states
![../../../../_images/dos919.png](../../../../_images/dos919.png)
Prototype structure energy, Lattice constants, Elastic constants
Prototype |
MLP (eV/atom) |
DFT (eV/atom) |
---|---|---|
icsd-58745-01-[Fe6Ge6Mg] |
-2.94789 |
-2.94748 |
icsd-97006-10-[InMg2] |
-2.93497 |
-2.93466 |
icsd-105521-10-[Al5W] |
-2.87564 |
-2.8761 |
icsd-107998-10-[MoNi4] |
-2.83121 |
-2.83117 |
icsd-150584-10-[Fe13Ge3] |
-2.81456 |
-2.81374 |
icsd-42773-10-[IrGe4] |
-2.77824 |
-2.77434 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.77477 |
-2.77358 |
icsd-99787-10-[Fe3Pt] |
-2.77477 |
-2.77358 |
icsd-648572-01-[CuInPt2] |
-2.77477 |
-2.77358 |
icsd-609153-01-[AlPt3] |
-2.77477 |
-2.774 |
icsd-69199-01-[U3Si] |
-2.77477 |
-2.7743 |
icsd-649037-01-[Ni3Ti] |
-2.77354 |
-2.77481 |
icsd-640726-10-[CuSmP2] |
-2.77109 |
-2.76903 |
icsd-643301-01-[Au3Cd] |
-2.77109 |
-2.76903 |
icsd-416747-01-[Al3Zr] |
-2.77109 |
-2.76903 |
icsd-167735-10-[Ru2B3] |
-2.76894 |
-2.7684 |
icsd-260285-01-[UCl3] |
-2.7672 |
-2.76707 |
icsd-104506-01-[Ni3Sn] |
-2.76715 |
-2.76722 |
icsd-420250-01-[LiPd2Tl] |
-2.76268 |
-2.76271 |
icsd-105191-01-[Al3Ti] |
-2.76268 |
-2.76271 |
icsd-648748-10-[Pd4Se] |
-2.75216 |
-2.75215 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.69488 |
-2.69413 |
icsd-189695-01-[CuHg2Ti] |
-2.69488 |
-2.69413 |
icsd-635642-01-[Hg5Mn2] |
-2.66866 |
-2.67182 |
icsd-155842-10-[Co5Fe11] |
-2.65569 |
-2.65841 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.62232 |
-2.6214 |
icsd-246555-10-[Co2Nd] |
-2.61492 |
-2.61759 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.61262 |
-2.61274 |
icsd-5258-01-[FeSi2] |
-2.5866 |
-2.58779 |
icsd-16504-01-[CrSi2] |
-2.58643 |
-2.58631 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.58596 |
-2.58565 |
icsd-58607-10-[Au2Ti] |
-2.58596 |
-2.58563 |
icsd-58471-01-[CuZr2] |
-2.58595 |
-2.58565 |
icsd-611176-01-[Fe2P] |
-2.5706 |
-2.57341 |
icsd-639148-10-[NiHg4] |
-2.54354 |
-2.5437 |
icsd-108762-10-[Hg4Pt] |
-2.54354 |
-2.5437 |
icsd-424636-10-[MnGa4] |
-2.54354 |
-2.5437 |
icsd-409859-10-[La2Sb] |
-2.53672 |
-2.53657 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.53587 |
-2.53494 |
icsd-69557-10-[CdI2(hP9)] |
-2.53372 |
-2.53293 |
icsd-239-10-[Cu3Se2] |
-2.53317 |
-2.53276 |
icsd-105948-01-[InNi2] |
-2.52137 |
-2.5217 |
icsd-161133-10-[Fe2Si(HT)] |
-2.52137 |
-2.5217 |
icsd-59586-01-[Pd5Th3] |
-2.51718 |
-2.51672 |
icsd-105726-01-[Pd5Ti3] |
-2.50941 |
-2.50929 |
icsd-635208-10-[CoGa3] |
-2.50084 |
-2.50167 |
icsd-103995-01-[Ga3Ti2] |
-2.48721 |
-2.4876 |
icsd-629380-10-[Al3Os2] |
-2.47078 |
-2.47087 |
icsd-655706-10-[Cu2Te(HT)] |
-2.457 |
-2.45756 |
icsd-659829-01-[Al2Li3] |
-2.45496 |
-2.45382 |
icsd-30446-01-[Fe2B] |
-2.4288 |
-2.42906 |
icsd-629406-10-[Cu4Ti3] |
-2.40085 |
-2.40031 |
icsd-639879-10-[In5In4] |
-2.38874 |
-2.38847 |
icsd-106786-10-[Hg2Pt] |
-2.35186 |
-2.3514 |
icsd-73839-10-[Ni3S2] |
-2.34657 |
-2.34743 |
icsd-248490-10-[Pt2Si] |
-2.34557 |
-2.3456 |
icsd-638227-10-[Fluorite-CaF2] |
-2.34557 |
-2.34562 |
icsd-169457-10-[ZrH2] |
-2.34554 |
-2.34553 |
icsd-102712-01-[CoU] |
-2.33735 |
-2.33866 |
icsd-633467-01-[FeSe(tP2)] |
-2.31965 |
-2.31837 |
icsd-59508-01-[AuCu] |
-2.31965 |
-2.31837 |
icsd-108707-01-[HgMn] |
-2.31965 |
-2.31837 |
icsd-42428-01-[Fe3Pt] |
-2.31962 |
-2.31838 |
icsd-106325-01-[BiIn] |
-2.31961 |
-2.31863 |
icsd-185626-10-[Al3Ni2] |
-2.30647 |
-2.30592 |
icsd-611457-01-[NbAs] |
-2.3046 |
-2.3049 |
icsd-105636-01-[PbU] |
-2.3046 |
-2.3049 |
icsd-240119-01-[AlLi] |
-2.28674 |
-2.28669 |
icsd-103775-01-[NaTl] |
-2.28674 |
-2.28687 |
icsd-639227-10-[Si2U3] |
-2.27727 |
-2.27703 |
icsd-618295-01-[MoC1-x] |
-2.27549 |
-2.27536 |
icsd-262070-01-[AlLi(hP8)] |
-2.26465 |
-2.26435 |
icsd-16606-01-[Nb3Te4] |
-2.26042 |
-2.25992 |
icsd-650527-01-[CsCl] |
-2.25514 |
-2.25468 |
icsd-659856-01-[LiPt] |
-2.23944 |
-2.23836 |
icsd-644708-01-[WC] |
-2.23944 |
-2.23836 |
icsd-626692-01-[Nickeline-NiAs] |
-2.22773 |
-2.22639 |
icsd-168897-01-[LaI] |
-2.22771 |
-2.22639 |
icsd-618702-01-[ScTe] |
-2.22763 |
-2.2259 |
icsd-611618-01-[TiAs] |
-2.2276 |
-2.22589 |
icsd-52294-01-[GeTe(supercell)] |
-2.22688 |
-2.2254 |
icsd-639037-01-[HgIn] |
-2.22687 |
-2.22541 |
icsd-659806-01-[GeTe(subcell)] |
-2.22687 |
-2.22541 |
icsd-100654-01-[BiSe] |
-2.20918 |
-2.20867 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.20278 |
-2.20168 |
icsd-639879-01-[In5In4] |
-2.17608 |
-2.17571 |
icsd-55492-01-[BaPt] |
-2.16291 |
-2.16308 |
icsd-16606-10-[Nb3Te4] |
-2.12751 |
-2.12936 |
icsd-103995-10-[Ga3Ti2] |
-2.09666 |
-2.09756 |
icsd-659829-10-[Al2Li3] |
-2.08396 |
-2.08366 |
icsd-639227-01-[Si2U3] |
-2.08362 |
-2.08145 |
icsd-629406-01-[Cu4Ti3] |
-2.06227 |
-2.06063 |
icsd-629380-01-[Al3Os2] |
-2.05763 |
-2.05651 |
icsd-185626-01-[Al3Ni2] |
-2.04877 |
-2.04735 |
icsd-59586-10-[Pd5Th3] |
-2.02842 |
-2.02784 |
icsd-105726-10-[Pd5Ti3] |
-2.01287 |
-2.01254 |
icsd-239-01-[Cu3Se2] |
-1.99956 |
-1.99949 |
icsd-611176-10-[Fe2P] |
-1.94104 |
-1.9457 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.92614 |
-1.92633 |
icsd-58607-01-[Au2Ti] |
-1.92614 |
-1.92633 |
icsd-58471-10-[CuZr2] |
-1.92609 |
-1.92626 |
icsd-161109-01-[CoSn] |
-1.92392 |
-1.92417 |
icsd-30446-10-[Fe2B] |
-1.92137 |
-1.92239 |
icsd-106786-01-[Hg2Pt] |
-1.89291 |
-1.89272 |
icsd-16504-10-[CrSi2] |
-1.88633 |
-1.88619 |
icsd-5258-10-[FeSi2] |
-1.8821 |
-1.88208 |
icsd-161133-01-[Fe2Si(HT)] |
-1.87104 |
-1.87127 |
icsd-105948-10-[InNi2] |
-1.87103 |
-1.87127 |
icsd-42472-01-[CoO] |
-1.86952 |
-1.87004 |
icsd-181788-01-[NaCl] |
-1.86952 |
-1.87011 |
icsd-73839-01-[Ni3S2] |
-1.86583 |
-1.86562 |
icsd-155842-01-[Co5Fe11] |
-1.86023 |
-1.86023 |
icsd-655706-01-[Cu2Te(HT)] |
-1.83899 |
-1.83652 |
icsd-69557-01-[CdI2(hP9)] |
-1.83728 |
-1.83775 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.82753 |
-1.82601 |
icsd-635642-10-[Hg5Mn2] |
-1.82249 |
-1.81753 |
icsd-409859-01-[La2Sb] |
-1.81916 |
-1.81963 |
icsd-420250-10-[LiPd2Tl] |
-1.76467 |
-1.76456 |
icsd-105191-10-[Al3Ti] |
-1.76467 |
-1.76456 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.75444 |
-1.75426 |
icsd-189695-10-[CuHg2Ti] |
-1.75444 |
-1.75426 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.75202 |
-1.75226 |
icsd-246555-01-[Co2Nd] |
-1.73772 |
-1.73773 |
icsd-635208-01-[CoGa3] |
-1.73703 |
-1.73757 |
icsd-643301-10-[Au3Cd] |
-1.72835 |
-1.72896 |
icsd-416747-10-[Al3Zr] |
-1.72834 |
-1.72896 |
icsd-640726-01-[CuSmP2] |
-1.72833 |
-1.72896 |
icsd-260285-10-[UCl3] |
-1.72668 |
-1.72574 |
icsd-104506-10-[Ni3Sn] |
-1.72668 |
-1.72571 |
icsd-649037-10-[Ni3Ti] |
-1.71674 |
-1.71578 |
icsd-248490-01-[Pt2Si] |
-1.70489 |
-1.70507 |
icsd-638227-01-[Fluorite-CaF2] |
-1.70489 |
-1.7051 |
icsd-169457-01-[ZrH2] |
-1.70488 |
-1.70507 |
icsd-99787-01-[Fe3Pt] |
-1.69898 |
-1.69904 |
icsd-609153-10-[AlPt3] |
-1.69897 |
-1.69899 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.69897 |
-1.69903 |
icsd-648572-10-[CuInPt2] |
-1.69897 |
-1.69903 |
icsd-69199-10-[U3Si] |
-1.69886 |
-1.69894 |
icsd-107998-01-[MoNi4] |
-1.64877 |
-1.64825 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.6407 |
-1.64055 |
icsd-648748-01-[Pd4Se] |
-1.6382 |
-1.63813 |
icsd-424636-01-[MnGa4] |
-1.60118 |
-1.60103 |
icsd-108762-01-[Hg4Pt] |
-1.60118 |
-1.60103 |
icsd-639148-01-[NiHg4] |
-1.60118 |
-1.60103 |
icsd-42773-01-[IrGe4] |
-1.59397 |
-1.59527 |
icsd-150584-01-[Fe13Ge3] |
-1.58812 |
-1.59083 |
icsd-167735-01-[Ru2B3] |
-1.53459 |
-1.53532 |
icsd-105521-01-[Al5W] |
-1.52917 |
-1.52964 |
icsd-97006-01-[InMg2] |
-1.36149 |
-1.36167 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.18463 |
-1.18505 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.869 |
7.547 |
7.547 |
7.547 |
90.0 |
90.0 |
90.0 |
DFT |
27.045 |
7.564 |
7.564 |
7.564 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.6 |
15.9 |
15.9 |
0.0 |
0.0 |
0.0 |
15.9 |
48.6 |
15.9 |
0.0 |
0.0 |
0.0 |
15.9 |
15.9 |
48.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.934 |
6.156 |
5.45 |
5.97 |
90.0 |
90.0 |
116.27 |
DFT |
28.482 |
5.479 |
5.479 |
6.573 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.8 |
15.6 |
13.4 |
0.0 |
0.0 |
-2.4 |
15.6 |
47.8 |
14.7 |
0.0 |
0.0 |
-8.1 |
13.4 |
14.7 |
30.8 |
0.0 |
0.0 |
-0.8 |
0.0 |
0.0 |
0.0 |
10.3 |
-3.5 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.5 |
5.0 |
0.0 |
-2.4 |
-8.1 |
-0.8 |
0.0 |
0.0 |
13.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.312 |
3.451 |
3.451 |
5.297 |
90.0 |
90.0 |
120.0 |
DFT |
27.324 |
3.455 |
3.455 |
5.287 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.7 |
42.3 |
15.6 |
0.0 |
0.0 |
0.0 |
42.3 |
46.7 |
15.6 |
0.0 |
0.0 |
0.0 |
15.6 |
15.6 |
79.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.427 |
7.475 |
7.475 |
5.266 |
90.0 |
90.0 |
90.0 |
DFT |
29.481 |
7.469 |
7.469 |
5.285 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
30.0 |
15.4 |
15.6 |
0.0 |
0.0 |
-10.2 |
15.4 |
30.0 |
15.6 |
0.0 |
0.0 |
10.2 |
15.6 |
15.6 |
26.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
0.0 |
-10.2 |
10.2 |
0.0 |
0.0 |
0.0 |
14.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.01 |
4.735 |
4.735 |
9.637 |
90.0 |
90.0 |
90.0 |
DFT |
26.901 |
4.709 |
4.709 |
9.704 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.0 |
32.5 |
30.1 |
0.0 |
0.0 |
0.0 |
32.5 |
50.0 |
30.1 |
0.0 |
0.0 |
0.0 |
30.1 |
30.1 |
64.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.19 |
3.742 |
3.742 |
3.742 |
90.0 |
90.0 |
90.0 |
DFT |
26.396 |
3.751 |
3.751 |
3.751 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
36.0 |
22.8 |
22.8 |
0.0 |
0.0 |
0.0 |
22.8 |
36.0 |
22.8 |
0.0 |
0.0 |
0.0 |
22.8 |
22.8 |
36.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.358 |
4.897 |
4.897 |
4.897 |
90.0 |
90.0 |
90.0 |
DFT |
29.383 |
4.898 |
4.898 |
4.898 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
14.4 |
23.3 |
23.3 |
0.0 |
0.0 |
0.0 |
23.3 |
14.4 |
23.3 |
0.0 |
0.0 |
0.0 |
23.3 |
23.3 |
14.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.49 |
3.308 |
5.309 |
9.392 |
90.0 |
90.0 |
90.0 |
DFT |
29.512 |
4.267 |
4.267 |
9.725 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.2 |
0.3 |
-3.6 |
0.0 |
0.0 |
0.0 |
0.3 |
30.5 |
3.5 |
0.0 |
0.0 |
0.0 |
-3.6 |
3.5 |
43.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11371.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.948 |
4.753 |
4.753 |
19.089 |
90.0 |
90.0 |
90.0 |
DFT |
26.986 |
4.719 |
4.719 |
19.393 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.5 |
36.3 |
34.7 |
0.0 |
0.0 |
0.0 |
36.3 |
52.5 |
34.7 |
0.0 |
0.0 |
0.0 |
34.7 |
34.7 |
60.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.168 |
6.012 |
6.012 |
6.012 |
90.0 |
90.0 |
90.0 |
DFT |
27.758 |
6.056 |
6.056 |
6.056 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-141.2 |
108.6 |
108.5 |
0.0 |
0.0 |
0.0 |
108.6 |
-141.5 |
108.6 |
0.0 |
0.0 |
0.0 |
108.5 |
108.6 |
-141.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-161.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-161.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-161.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.156 |
8.918 |
8.918 |
3.666 |
90.0 |
90.0 |
90.0 |
DFT |
29.341 |
8.931 |
8.931 |
3.678 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.4 |
27.9 |
21.9 |
0.0 |
0.0 |
0.0 |
27.9 |
29.4 |
21.9 |
0.0 |
0.0 |
0.0 |
21.9 |
21.9 |
38.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.332 |
6.924 |
6.924 |
5.651 |
90.0 |
90.0 |
120.0 |
DFT |
29.277 |
6.926 |
6.926 |
5.637 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.4 |
20.7 |
16.7 |
0.0 |
0.0 |
0.0 |
20.7 |
25.4 |
16.7 |
0.0 |
0.0 |
0.0 |
16.7 |
16.7 |
46.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.082 |
3.525 |
16.599 |
8.639 |
90.0 |
90.0 |
90.0 |
DFT |
28.315 |
3.587 |
16.496 |
8.614 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
34.9 |
22.2 |
30.3 |
0.0 |
0.0 |
0.0 |
22.2 |
33.6 |
19.9 |
0.0 |
0.0 |
0.0 |
30.3 |
19.9 |
48.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.326 |
4.988 |
4.988 |
7.555 |
90.0 |
90.0 |
90.0 |
DFT |
31.629 |
5.08 |
5.08 |
7.355 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.0 |
14.1 |
23.3 |
0.0 |
0.0 |
0.0 |
14.1 |
27.0 |
23.3 |
0.0 |
0.0 |
0.0 |
23.3 |
23.3 |
59.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.87 |
6.697 |
6.697 |
5.534 |
90.0 |
90.0 |
120.0 |
DFT |
27.173 |
6.716 |
6.716 |
5.566 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.7 |
11.4 |
13.7 |
0.0 |
0.0 |
0.0 |
11.4 |
31.7 |
13.7 |
0.0 |
0.0 |
0.0 |
13.7 |
13.7 |
65.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.393 |
6.831 |
6.831 |
10.847 |
90.0 |
90.0 |
120.0 |
DFT |
27.169 |
6.759 |
6.759 |
10.986 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.0 |
19.2 |
25.0 |
0.0 |
0.0 |
0.0 |
19.2 |
47.0 |
25.0 |
0.0 |
0.0 |
0.0 |
25.0 |
25.0 |
59.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.15 |
9.356 |
9.356 |
3.342 |
90.0 |
90.0 |
120.0 |
DFT |
27.942 |
9.367 |
9.367 |
3.31 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.8 |
4.0 |
-1.1 |
0.0 |
0.0 |
0.0 |
4.0 |
35.8 |
-1.1 |
0.0 |
0.0 |
0.0 |
-1.1 |
-1.1 |
30.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.653 |
8.372 |
8.372 |
4.088 |
90.0 |
90.0 |
90.0 |
DFT |
28.537 |
8.303 |
8.303 |
4.14 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
34.4 |
12.9 |
23.9 |
0.0 |
0.0 |
0.5 |
12.9 |
34.4 |
23.9 |
0.0 |
0.0 |
-0.5 |
23.9 |
23.9 |
44.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.2 |
0.0 |
0.5 |
-0.5 |
0.0 |
0.0 |
0.0 |
15.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.621 |
6.003 |
6.003 |
11.005 |
90.0 |
90.0 |
120.0 |
DFT |
28.368 |
6.098 |
6.098 |
10.571 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.2 |
23.0 |
5.5 |
0.0 |
0.0 |
0.0 |
23.0 |
25.2 |
5.5 |
0.0 |
0.0 |
0.0 |
5.5 |
5.5 |
40.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.271 |
5.742 |
5.742 |
8.595 |
90.0 |
90.0 |
120.0 |
DFT |
27.296 |
5.743 |
5.743 |
8.601 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.0 |
38.3 |
24.9 |
0.0 |
0.0 |
0.0 |
38.3 |
63.0 |
24.9 |
0.0 |
0.0 |
0.0 |
24.9 |
24.9 |
67.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.428 |
7.599 |
7.599 |
7.599 |
90.0 |
90.0 |
90.0 |
DFT |
27.452 |
7.601 |
7.601 |
7.601 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
30.6 |
45.6 |
45.6 |
0.0 |
0.0 |
0.0 |
45.6 |
30.6 |
45.6 |
0.0 |
0.0 |
0.0 |
45.6 |
45.6 |
30.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.127 |
5.354 |
5.354 |
6.555 |
90.0 |
90.0 |
120.0 |
DFT |
27.007 |
5.37 |
5.37 |
6.489 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.8 |
31.8 |
19.1 |
0.0 |
0.0 |
0.0 |
31.8 |
38.6 |
22.2 |
0.0 |
0.0 |
0.0 |
19.1 |
22.2 |
60.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.893 |
4.756 |
4.756 |
4.756 |
90.0 |
90.0 |
90.0 |
DFT |
26.872 |
4.755 |
4.755 |
4.755 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.1 |
33.0 |
33.0 |
0.0 |
0.0 |
0.0 |
33.0 |
54.1 |
33.0 |
0.0 |
0.0 |
0.0 |
33.0 |
33.0 |
54.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.366 |
3.245 |
3.245 |
10.018 |
90.0 |
90.0 |
90.0 |
DFT |
27.354 |
3.441 |
3.441 |
10.672 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.6 |
21.3 |
5.8 |
0.0 |
0.0 |
0.0 |
21.3 |
71.6 |
5.8 |
0.0 |
0.0 |
0.0 |
5.8 |
5.8 |
68.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.369 |
4.84 |
4.84 |
9.689 |
90.0 |
90.0 |
90.0 |
DFT |
28.267 |
4.848 |
4.848 |
9.621 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32.1 |
26.1 |
24.3 |
0.0 |
0.0 |
0.0 |
26.1 |
32.1 |
24.3 |
0.0 |
0.0 |
0.0 |
24.3 |
24.3 |
38.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.717 |
9.141 |
9.141 |
3.317 |
90.0 |
90.0 |
90.0 |
DFT |
27.419 |
7.949 |
7.949 |
4.34 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54186.6 |
-16486.0 |
63882.9 |
54856.6 |
-43554.3 |
-13768.5 |
-16486.0 |
-21114.9 |
-63844.5 |
25538.0 |
12461.0 |
13775.8 |
63882.9 |
-63844.5 |
51.8 |
42747.0 |
-52232.5 |
0.0 |
54856.6 |
25538.0 |
42747.0 |
5.2 |
1.1 |
6954.2 |
-43554.3 |
12461.0 |
-52232.5 |
1.1 |
7.3 |
5365.8 |
-13768.5 |
13775.8 |
0.0 |
6954.2 |
5365.8 |
9.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.493 |
6.43 |
6.43 |
9.886 |
90.0 |
90.0 |
120.0 |
DFT |
29.667 |
6.382 |
6.382 |
10.092 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.9 |
32.4 |
24.5 |
0.0 |
0.0 |
0.0 |
32.4 |
53.9 |
24.5 |
0.0 |
0.0 |
0.0 |
24.5 |
24.5 |
52.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.334 |
5.856 |
5.883 |
8.706 |
84.36 |
101.39 |
119.85 |
DFT |
28.275 |
5.808 |
5.808 |
8.712 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
33.4 |
14.1 |
14.1 |
0.0 |
-2.2 |
0.0 |
14.1 |
31.4 |
10.0 |
0.0 |
1.3 |
0.0 |
14.1 |
10.0 |
23.8 |
0.0 |
-3.7 |
0.0 |
0.0 |
0.0 |
0.0 |
6.8 |
0.0 |
0.7 |
-2.2 |
1.3 |
-3.7 |
0.0 |
3.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.7 |
0.0 |
11.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.754 |
7.629 |
7.629 |
7.629 |
90.0 |
90.0 |
90.0 |
DFT |
27.724 |
7.626 |
7.626 |
7.626 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.2 |
25.4 |
25.4 |
0.0 |
0.0 |
0.0 |
25.4 |
24.2 |
25.4 |
0.0 |
0.0 |
0.0 |
25.4 |
25.4 |
24.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.002 |
6.932 |
6.932 |
11.151 |
90.0 |
90.0 |
120.0 |
DFT |
29.215 |
6.908 |
6.908 |
11.31 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32.9 |
23.0 |
17.9 |
0.0 |
0.0 |
0.0 |
23.0 |
32.9 |
17.9 |
0.0 |
0.0 |
0.0 |
17.9 |
17.9 |
43.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.539 |
5.515 |
5.515 |
15.01 |
90.0 |
90.0 |
90.0 |
DFT |
28.819 |
4.793 |
4.793 |
20.07 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.3 |
-2.9 |
15.4 |
0.0 |
0.0 |
0.0 |
-2.9 |
42.3 |
15.4 |
0.0 |
0.0 |
0.0 |
15.4 |
15.4 |
30.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.366 |
3.245 |
3.245 |
5.009 |
90.0 |
90.0 |
90.0 |
DFT |
26.394 |
3.25 |
3.25 |
4.997 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.6 |
21.3 |
5.8 |
0.0 |
0.0 |
0.0 |
21.3 |
71.6 |
5.8 |
0.0 |
0.0 |
0.0 |
5.8 |
5.8 |
68.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.097 |
7.569 |
7.569 |
7.569 |
90.0 |
90.0 |
90.0 |
DFT |
28.438 |
7.691 |
7.691 |
7.691 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
21.4 |
9.7 |
9.7 |
0.0 |
0.0 |
0.0 |
9.7 |
21.4 |
9.7 |
0.0 |
0.0 |
0.0 |
9.7 |
9.7 |
21.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |